Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CCCC3=CC(=O)n2nc(NCc1ccc(cc1)Br)nc2N3 |
InChI | InChI | 1.03 | InChI=1S/C15H16BrN5O/c1-2-3-12-8-13(22)21-15(18-12)19-14(20-21)17-9-10-4-6-11(16)7-5-10/h4-8H,2-3,9H2,1H3,(H2,17,18,19,20) |
InChIKey | InChI | 1.03 | XWQCDOISHBZRCV-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCC1=CC(=O)n2nc(NCc3ccc(Br)cc3)nc2N1 |
SMILES | CACTVS | 3.385 | CCCC1=CC(=O)n2nc(NCc3ccc(Br)cc3)nc2N1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCCC1=CC(=O)n2c(nc(n2)NCc3ccc(cc3)Br)N1 |
SMILES | OpenEye OEToolkits | 1.9.2 | CCCC1=CC(=O)n2c(nc(n2)NCc3ccc(cc3)Br)N1 |